GENERAL INFO

Title: 000013915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -680.028443222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4129 1.8433 0.0771 7.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2087 -108.7816 -96.5242 -4.9677 -0.2147 -0.5272

JOB |

Energies

Energy Value Units
SCF Done: -680.028478789 Eh
Zero-point correction 0.170249 Eh
Thermal correction to Energy 0.184208 Eh
Thermal correction to Enthalpy 0.185152 Eh
Thermal correction to Gibbs Free Energy 0.129802 Eh
Sum of electronic and zero-point Energies -679.858229 Eh
Sum of electronic and thermal Energies -679.844271 Eh
Sum of electronic and thermal Enthalpies -679.843327 Eh
Sum of electronic and thermal Free Energies -679.898677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1761 -4.4959 -0.0096 7.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8818 -103.8550 -96.5012 -7.5360 -0.0589 -0.0632

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